PubChemLite - Dequalinium (C30H40N4)

Structural Information

Molecular Formula

SMILES

CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C

InChI

InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2

InChIKey

PCSWXVJAIHCTMO-UHFFFAOYSA-P

Compound name

1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	457.33258	226.4
[M+Na]+	479.31452	231.8
[M-H]-	455.31802	230.6
[M+NH4]+	474.35912	232.9
[M+K]+	495.28846	211.4
[M+H-H2O]+	439.32256	219.0
[M+HCOO]-	501.32350	242.4
[M+CH3COO]-	515.33915	232.2
[M+Na-2H]-	477.29997	231.8
[M]+	456.32475	227.0
[M]-	456.32585	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.33258

226.4

[M+Na]+

479.31452

231.8

[M-H]-

455.31802

230.6

[M+NH4]+

474.35912

232.9

[M+K]+

495.28846

211.4

[M+H-H2O]+

439.32256

219.0

[M+HCOO]-

501.32350

242.4

[M+CH3COO]-

515.33915

232.2

[M+Na-2H]-

477.29997

231.8

[M]+

456.32475

227.0

[M]-

456.32585

227.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Dequalinium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe